2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid

C30H24ClN3O4 — CID 142531751

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1
InChIInChI=1S/C30H24ClN3O4/c1-17(20-7-3-6-10-27(20)38-2)32-29(35)18-11-13-21(24(15-18)30(36)37)23-16-19(31)12-14-22(23)28-33-25-8-4-5-9-26(25)34-28/h3-17H,1-2H3,(H,32,35)(H,33,34)(H,36,37)/t17-/m1/s1
InChIKeyGMTYRNAZRRTGGH-QGZVFWFLSA-N
MW525.99 g/mol
LogP6.75
Rot. Bonds7

About 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid (PubChem CID 142531751) has the molecular formula C30H24ClN3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
PubChem CID142531751
Molecular FormulaC30H24ClN3O4
Molecular Weight525.99 g/mol
Exact Mass525.15
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1
InChIInChI=1S/C30H24ClN3O4/c1-17(20-7-3-6-10-27(20)38-2)32-29(35)18-11-13-21(24(15-18)30(36)37)23-16-19(31)12-14-22(23)28-33-25-8-4-5-9-26(25)34-28/h3-17H,1-2H3,(H,32,35)(H,33,34)(H,36,37)/t17-/m1/s1
InChIKeyGMTYRNAZRRTGGH-QGZVFWFLSA-N
XLogP6.75
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
CID 154996061
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3S)-3-phenylbutanoyl]benzoic acid
CID 160755876
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004174
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 154995934
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 154995914
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid (CID 142531751) is 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid is COc1ccccc1[C@@H](C)NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid?
The InChIKey is GMTYRNAZRRTGGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H24ClN3O4/c1-17(20-7-3-6-10-27(20)38-2)32-29(35)18-11-13-21(24(15-18)30(36)37)23-16-19(31)12-14-22(23)28-33-25-8-4-5-9-26(25)34-28/h3-17H,1-2H3,(H,32,35)(H,33,34)(H,36,37)/t17-/m1/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid has a molecular weight of 525.99 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 142531751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).